[gmx-users] query regarding PMF calculation

Justin Lemkul jalemkul at vt.edu
Thu Nov 29 20:03:31 CET 2012

On 11/29/12 11:55 AM, Timir Hajari wrote:
> Hi,
> I am trying to calculate PMF using pull code by freezing two pull groups as
> I need to calculate PMF for a particular orientation. Is it meaning to use
> pull code in this condition(freezing two pull groups) ??
> I will wait for your helpful suggestions.

I don't see what the purpose is.  If the two molecules are frozen, there is no 
point in applying a restraint potential between them, since their positions are 
(by definition) invariant based on the application of freezing.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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